(Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one

C9H12N2O2 — CID 138454360

IUPAC(Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one
SMILESCC(=O)/C=C(\O)c1cc(C)n(C)n1
InChIInChI=1S/C9H12N2O2/c1-6-4-8(10-11(6)3)9(13)5-7(2)12/h4-5,13H,1-3H3/b9-5-
InChIKeyZPGFCWPRKNBLEL-UITAMQMPSA-N
MW180.21 g/mol
LogP1.22
Rot. Bonds2

About (Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one

(Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one (PubChem CID 138454360) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one
PubChem CID138454360
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one
SMILESCC(=O)/C=C(\O)c1cc(C)n(C)n1
InChIInChI=1S/C9H12N2O2/c1-6-4-8(10-11(6)3)9(13)5-7(2)12/h4-5,13H,1-3H3/b9-5-
InChIKeyZPGFCWPRKNBLEL-UITAMQMPSA-N
XLogP1.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one (CID 138454360) is (Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one is CC(=O)/C=C(\O)c1cc(C)n(C)n1.
What is the InChIKey of (Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one?
The InChIKey is ZPGFCWPRKNBLEL-UITAMQMPSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6-4-8(10-11(6)3)9(13)5-7(2)12/h4-5,13H,1-3H3/b9-5-.
What are the key properties of (Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one?
(Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one has a molecular weight of 180.21 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,5-dimethylpyrazol-3-yl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 138454360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).